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Al3Cd2Te8Au3

Alexandria ALEX

Alex-ID: agm009338265 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Al3Cd2Te8Au3
Alex-ID
agm009338265
Elements
4
Sites
16
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
513.95
ų
Cell a
6.3865
Å
Cell b
6.3865
Å
Cell c
12.6010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cd2Te8Au3
Al
3.00 · 18.8%
Cd
2.00 · 12.5%
Te
8.00 · 50.0%
Au
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.3287
eV/atom
Corrected total energy
-53.3091
eV
Raw total energy
-53.3091
eV

Electronic Structure

Indirect band gap
0.2025
eV
Direct band gap
0.2025
eV
DOS at Fermi level
0.3207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_7_spg81

Decomposition

AlTe2Au CdTe

Computed at

2024-04-21 06:19:33.333964

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009338265).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009338265
data_agm009338265
_cell_length_a     6.38646
_cell_length_b     6.38646
_cell_length_c     12.60097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.95460
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.00000 0.50000 0.24104 1.00000
  Al2 Al 0.50000 0.00000 0.75896 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.24324 0.73975 0.36199 1.00000
  Te2 Te 0.74941 0.23876 0.87914 1.00000
  Te3 Te 0.75676 0.26025 0.36199 1.00000
  Te4 Te 0.25059 0.76124 0.87914 1.00000
  Te5 Te 0.76124 0.74941 0.12086 1.00000
  Te6 Te 0.26025 0.24324 0.63801 1.00000
  Te7 Te 0.23876 0.25059 0.12086 1.00000
  Te8 Te 0.73975 0.75676 0.63801 1.00000
  Au1 Au 0.50000 0.00000 0.24379 1.00000
  Au2 Au 0.00000 0.50000 0.75621 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
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